Rajesh K. Murarka

Computational Biophysics and Chemistry
Associate Professor
Phone: +91 755 269 1319, 669 1319

  • Assistant Professor (Since Jan 2009), Department of Chemistry, Indian Institute of Science Education and Research (IISER) Bhopal.
  • Post-doc. (Jan 2006 – Nov 2008), Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY, with Prof. Harold A. Scheraga.
  • Post-doc. (Jan 2004 - Dec 2005), Department of Bioengineering, University of California, Berkeley, CA, with Prof. Teresa Head-Gordon.
  • Ph.D. (1997 - 2003), Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore, Advisor: Prof. Biman Bagchi.
  • Our research program aims at development and application of state-of-the-art molecular simulation methods based on principles of statistical mechanics and quantum chemistry to understand various problems in contemporary Biophysics and Chemical Physics / Physical Chemistry.
  • It is well recognised that the function of a biological macromolecule (proteins and nucleic acids) is made possible through fluctuations of varying amplitude and duration around the folded conformation of the molecule. These motions are not simply the inherent property of molecules held together by relatively weak interactions, but rather evolve along paths that enhance their biological effectiveness. Our research focuses on deciphering the microscopic correlations between structure, conformational dynamics (operating at different lengh and time scales) and functions of these molecules, and the molecular mechanism underlying the coupling of their motions with the surrounding solvent environments.
  • Many eukaryotic proteins under physiological condition are structurally disordered in their isolated state (known as intrinsically disordered proteins, IDPs) and adopts well-defined tertiary structures only upon binding to their partner molecules. We are currently trying to understand the mechanism of this coupled folding and binding process exhibited by IDPs and the role of intrinsic structural disorder in determining numerous vital biological functions implicated in cell signalling and disease.
  • Furthermore, our group is actively involved in understanding of the structural and dynamical properties of the environmentally benign green-solvents, such as pure and hydrated ionic liquids, and the nature of solvation energetics and dynamics in these solvents, both under bulk and confined conditions. Other research activities in the group include multi-scale modeling and simulations of protein folding/unfolding, aggregation, and protein-drug interactions.
  • # Authors Title Journals Year
    1 Midhun K. Madhu
    Annesha Debroy
    Rajesh K. Murarka
    Molecular Insights into Phosphorylation-Induced Allosteric Conformational Changes in a Beta2-Adrenergic Receptor The Journal of Physical Chemistry (A,B, and C) 2022
    2 Moutusi Manna
    Rajesh K. Murarka
    Polyunsaturated Fatty Acid Modulates Membrane-Bound Monomeric alpha-Synuclein by Modulating Membrane Microenvironment through Preferential Interactions ACS Chemical Neuroscience 2021
    3 Mrityunjay K. Tiwari
    Rajesh K. Murarka
    Interaction strength of osmolytes with the anion of a salt-bridge determines its stability Phys.Chem.Chem.Phys 2021
    4 Sergey A. Samsonov
    Agnieszka G. Lipska
    Cezary Czaplewski
    Adam K. Sieradzan
    Rajesh K. Murarka
    Adam Liwo
    Theory and Practice of Coarse-Grained Molecular Dynamics of Biologically Important Systems Biomolecules 2021
    5 Rajesh K. Murarka
    Moutusi Manna
    Characterisation of Conformational Ensemble of C-Terminally Truncated Alpha-Synuclein in Aqueous Solution by Atomistic Molecular Dynamics Simulations J. Ind. Chem. Soc. 2019
    6 Navjeet Ahalawat
    Rajesh K. Murarka
    Molecular Mechanism of Nucleotide-Dependent Allosteric Regulation in AMP-Activated Protein Kinase The Journal of Physical Chemistry (A,B, and C) 2017
    7 Navjeet Ahalawat
    Rajesh K. Murarka
    Conformational changes and allosteric communications in human serum albumin due to ligand binding Journal of Biomolecular Structure and Dynamics 2015
    8 Rajesh Singh
    Navjeet Ahalawat
    Rajesh K. Murarka
    Activation of Corticotropin-Releasing Factor 1 Receptor: Insights from Molecular Dynamics Simulations The Journal of Physical Chemistry (A,B, and C) 2015
    9 Navjeet Ahalawat
    Simran Arora
    Rajesh K. Murarka
    Structural Ensemble of CD4 Cytoplasmic Tail (402-419) Reveals a Nearly Flat Free-Energy Landscape with Local Alpha-Helical Order in Aqueous Solution The Journal of Physical Chemistry (A,B, and C) 2015